#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:05:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059460.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7059460
loop_
_publ_author_name
'Gao, Wei'
'Zhou, Ai-Mei'
'Wei, Han'
'Wang, Cui-Li'
'Liu, Jie-Ping'
'Zhang, Xiu-Mei'
_publ_section_title
;
 Water-stable LnIII-based coordination polymers displaying slow magnetic
 relaxation and luminescence sensing properties
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6747
_journal_page_last               6759
_journal_paper_doi               10.1039/D0NJ00828A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C42 H34 Dy2 N4 O19'
_chemical_formula_weight         1223.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-24 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.001(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.044(6)
_cell_length_b                   13.656(5)
_cell_length_c                   23.514(7)
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.32
_cell_volume                     4321(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25556
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.368
_diffrn_reflns_theta_min         2.125
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.518
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2391
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.742
_refine_diff_density_min         -2.010
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8184
_reflns_number_total             9676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00828a2.cif
_cod_data_source_block           5
_cod_depositor_comments
;Adding full bibliography for 7059455--7059460.cif.

 Adding full bibliography for 7059455--7059460.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059460
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.766
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.00013(2) 0.10199(2) 0.15811(2) 0.01851(6) Uani 1 1 d . . . . .
Dy2 Dy 0.18194(2) 0.32371(2) 0.25551(2) 0.02059(6) Uani 1 1 d . . . . .
O1 O 0.2711(2) 0.2005(2) 0.34579(15) 0.0303(7) Uani 1 1 d . . . . .
O2 O 0.1180(2) 0.15702(19) 0.26818(14) 0.0267(6) Uani 1 1 d . . . . .
O3 O -0.0124(2) -0.1555(3) 0.31326(17) 0.0425(8) Uani 1 1 d . . . . .
O4 O 0.0990(2) -0.2559(2) 0.39366(17) 0.0357(7) Uani 1 1 d . . . . .
O5 O 0.4057(2) -0.0435(2) 0.53302(15) 0.0401(8) Uani 1 1 d . . . . .
O6 O 0.1654(3) 0.4923(2) 0.26537(19) 0.0407(8) Uani 1 1 d . . . . .
O7 O 0.0781(2) 0.59593(19) 0.28548(16) 0.0306(7) Uani 1 1 d . . . . .
O8 O 0.0268(2) 0.93317(19) 0.18984(17) 0.0318(7) Uani 1 1 d . . . . .
O9 O 0.1484(3) 1.0020(2) 0.18854(19) 0.0390(8) Uani 1 1 d . . . . .
O10 O 0.3756(3) 0.7128(2) 0.2222(2) 0.0506(10) Uani 1 1 d . . . . .
O11 O 0.1119(2) 0.19836(19) 0.14760(15) 0.0251(6) Uani 1 1 d . . . . .
O12 O 0.2717(2) 0.2196(2) 0.22378(15) 0.0322(7) Uani 1 1 d . . . . .
O13 O 0.1604(2) -0.0221(2) -0.07906(15) 0.0296(7) Uani 1 1 d . . . . .
O14 O 0.0552(2) -0.0391(2) -0.04704(16) 0.0352(7) Uani 1 1 d . . . . .
O15 O 0.4053(2) 0.2397(2) 0.07520(18) 0.0395(8) Uani 1 1 d . . . . .
O16 O 0.1409(3) 0.3428(2) 0.34004(17) 0.0340(7) Uani 1 1 d . . . . .
H16A H 0.0873 0.3709 0.3231 0.051 Uiso 1 1 calc R U . . .
H16C H 0.167(4) 0.390(4) 0.360(3) 0.051 Uiso 1 1 d . U . . .
O17 O 0.1983(3) 0.4000(2) 0.16933(19) 0.0493(10) Uani 1 1 d . . . . .
H17A H 0.1534 0.4399 0.1482 0.074 Uiso 1 1 calc R U . . .
H17B H 0.257(5) 0.420(4) 0.174(3) 0.074 Uiso 1 1 d . U . . .
O18 O 0.3385(2) 0.3847(2) 0.3299(2) 0.0435(9) Uani 1 1 d . . . . .
H18A H 0.3356 0.4444 0.3322 0.065 Uiso 1 1 calc R U . . .
H18C H 0.384(5) 0.359(5) 0.338(3) 0.065 Uiso 1 1 d . U . . .
O19 O 0.8994(6) 0.0334(6) 0.4226(4) 0.149(3) Uani 1 1 d . . . . .
N1 N 0.3680(5) 0.0361(4) 0.6663(3) 0.0670(15) Uani 1 1 d . . . . .
N2 N 0.5923(3) 0.0608(3) 0.1005(2) 0.0442(10) Uani 1 1 d . . . . .
N3 N 0.4853(3) 0.8122(3) 0.1364(2) 0.0486(11) Uani 1 1 d . . . . .
N4 N 1.0079(4) 0.1559(4) 0.4523(3) 0.0711(15) Uani 1 1 d . . . . .
C1 C 0.2007(3) 0.1424(3) 0.3254(2) 0.0232(8) Uani 1 1 d . . . . .
C2 C 0.2105(3) 0.0570(3) 0.3686(2) 0.0233(8) Uani 1 1 d . . . . .
C3 C 0.1353(3) -0.0123(3) 0.3485(2) 0.0237(8) Uani 1 1 d . . . . .
H3B H 0.0749 -0.0051 0.3072 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1503(3) -0.0923(3) 0.3900(2) 0.0234(8) Uani 1 1 d . . . . .
C5 C 0.2385(3) -0.1005(3) 0.4527(2) 0.0271(9) Uani 1 1 d . . . . .
H5A H 0.2481 -0.1525 0.4812 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3124(3) -0.0313(3) 0.4731(2) 0.0281(9) Uani 1 1 d . . . . .
C7 C 0.2995(3) 0.0473(3) 0.4314(2) 0.0290(9) Uani 1 1 d . . . . .
H7A H 0.3500 0.0931 0.4454 0.035 Uiso 1 1 calc R U . . .
C8 C 0.0727(3) -0.1736(3) 0.3639(2) 0.0266(9) Uani 1 1 d . . . . .
C9 C 0.4207(4) -0.0233(3) 0.5952(2) 0.0358(11) Uani 1 1 d . . . . .
C10 C 0.5142(4) -0.0443(4) 0.6507(3) 0.0524(14) Uani 1 1 d . . . . .
H10A H 0.5625 -0.0717 0.6452 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5346(5) -0.0241(5) 0.7143(3) 0.0716(19) Uani 1 1 d . . . . .
H11A H 0.5972 -0.0365 0.7527 0.086 Uiso 1 1 calc R U . . .
C12 C 0.4599(7) 0.0150(5) 0.7198(3) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.4738 0.0275 0.7630 0.091 Uiso 1 1 calc R U . . .
C13 C 0.3497(4) 0.0168(4) 0.6045(3) 0.0500(13) Uani 1 1 d . . . . .
H13A H 0.2871 0.0309 0.5666 0.060 Uiso 1 1 calc R U . . .
C14 C 0.2032(3) 0.1913(3) 0.1671(2) 0.0245(8) Uani 1 1 d . . . . .
C15 C 0.2280(3) 0.1582(3) 0.1166(2) 0.0235(8) Uani 1 1 d . . . . .
C16 C 0.1704(3) 0.0903(3) 0.0655(2) 0.0255(9) Uani 1 1 d . . . . .
H16B H 0.1157 0.0609 0.0623 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1967(3) 0.0670(3) 0.0191(2) 0.0249(8) Uani 1 1 d . . . . .
C18 C 0.2775(3) 0.1139(3) 0.0231(2) 0.0279(9) Uani 1 1 d . . . . .
H18B H 0.2943 0.0993 -0.0081 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3318(3) 0.1816(3) 0.0734(2) 0.0285(9) Uani 1 1 d . . . . .
C20 C 0.3093(3) 0.2040(3) 0.1209(2) 0.0268(9) Uani 1 1 d . . . . .
H20A H 0.3477 0.2488 0.1553 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1338(3) -0.0026(3) -0.0383(2) 0.0252(9) Uani 1 1 d . . . . .
C22 C 0.4864(3) 0.1968(3) 0.0805(2) 0.0304(9) Uani 1 1 d . . . . .
C23 C 0.5494(4) 0.2585(4) 0.0741(3) 0.0450(12) Uani 1 1 d . . . . .
H23A H 0.5359 0.3250 0.0660 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6321(4) 0.2185(4) 0.0802(3) 0.0497(14) Uani 1 1 d . . . . .
H24A H 0.6757 0.2583 0.0762 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6511(4) 0.1202(4) 0.0920(3) 0.0456(12) Uani 1 1 d . . . . .
H25A H 0.7064 0.0941 0.0943 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5124(4) 0.0992(3) 0.0960(3) 0.0380(11) Uani 1 1 d . . . . .
H26A H 0.4727 0.0588 0.1036 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1367(3) 0.5758(3) 0.2676(2) 0.0234(8) Uani 1 1 d . . . . .
C28 C 0.1737(3) 0.6609(3) 0.2466(2) 0.0238(8) Uani 1 1 d . . . . .
C29 C 0.1281(3) 0.7516(3) 0.2341(2) 0.0263(9) Uani 1 1 d . . . . .
H29A H 0.0731 0.7595 0.2373 0.032 Uiso 1 1 calc R U . . .
C30 C 0.1649(3) 0.8314(3) 0.2167(2) 0.0288(9) Uani 1 1 d . . . . .
C31 C 0.2483(4) 0.8199(3) 0.2136(3) 0.0374(11) Uani 1 1 d . . . . .
H31A H 0.2753 0.8733 0.2047 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2907(4) 0.7280(3) 0.2240(3) 0.0369(11) Uani 1 1 d . . . . .
C33 C 0.2551(3) 0.6484(3) 0.2403(2) 0.0292(9) Uani 1 1 d . . . . .
H33A H 0.2845 0.5873 0.2469 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1124(3) 0.9280(3) 0.1983(2) 0.0278(9) Uani 1 1 d . . . . .
C35 C 0.3785(3) 0.7543(3) 0.1701(2) 0.0312(10) Uani 1 1 d . . . . .
C36 C 0.2970(4) 0.7756(4) 0.1074(3) 0.0467(13) Uani 1 1 d . . . . .
H36A H 0.2334 0.7623 0.0972 0.056 Uiso 1 1 calc R U . . .
C37 C 0.3106(5) 0.8173(4) 0.0595(3) 0.0545(15) Uani 1 1 d . . . . .
H37A H 0.2565 0.8327 0.0165 0.065 Uiso 1 1 calc R U . . .
C38 C 0.4061(5) 0.8353(4) 0.0770(3) 0.0535(15) Uani 1 1 d . . . . .
H38A H 0.4151 0.8654 0.0453 0.064 Uiso 1 1 calc R U . . .
C39 C 0.4714(3) 0.7723(3) 0.1830(2) 0.0365(10) Uani 1 1 d . . . . .
H39A H 0.5267 0.7564 0.2254 0.044 Uiso 1 1 calc R U . . .
C40 C 1.0858(7) 0.1975(7) 0.4446(5) 0.133(4) Uani 1 1 d . . . . .
H40A H 1.1101 0.2572 0.4701 0.200 Uiso 1 1 calc R U . . .
H40B H 1.1394 0.1516 0.4610 0.200 Uiso 1 1 calc R U . . .
H40C H 1.0586 0.2109 0.3975 0.200 Uiso 1 1 calc R U . . .
C41 C 0.9828(6) 0.2099(8) 0.4937(5) 0.124(4) Uani 1 1 d . . . . .
H41A H 1.0236 0.2674 0.5113 0.186 Uiso 1 1 calc R U . . .
H41B H 0.9141 0.2288 0.4668 0.186 Uiso 1 1 calc R U . . .
H41C H 0.9939 0.1694 0.5307 0.186 Uiso 1 1 calc R U . . .
C42 C 0.9650(6) 0.0715(6) 0.4198(4) 0.093(3) Uani 1 1 d . . . . .
H42A H 0.9865 0.0417 0.3944 0.111 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Dy1 O2 74.80(11) 2_545 . ?
O7 Dy1 O11 141.30(10) 2_545 . ?
O2 Dy1 O11 74.45(10) . . ?
O7 Dy1 O4 84.39(10) 2_545 2 ?
O2 Dy1 O4 102.47(10) . 2 ?
O11 Dy1 O4 79.89(10) . 2 ?
O7 Dy1 O8 81.11(9) 2_545 1_545 ?
O2 Dy1 O8 93.69(10) . 1_545 ?
O11 Dy1 O8 123.74(9) . 1_545 ?
O4 Dy1 O8 154.63(11) 2 1_545 ?
O7 Dy1 O14 128.81(10) 2_545 3 ?
O2 Dy1 O14 155.06(10) . 3 ?
O11 Dy1 O14 86.32(10) . 3 ?
O4 Dy1 O14 89.29(11) 2 3 ?
O8 Dy1 O14 83.79(11) 1_545 3 ?
O7 Dy1 O13 75.12(10) 2_545 3 ?
O2 Dy1 O13 149.20(9) . 3 ?
O11 Dy1 O13 135.61(10) . 3 ?
O4 Dy1 O13 81.02(11) 2 3 ?
O8 Dy1 O13 75.21(11) 1_545 3 ?
O14 Dy1 O13 53.73(9) 3 3 ?
O7 Dy1 O9 123.96(11) 2_545 1_545 ?
O2 Dy1 O9 77.72(11) . 1_545 ?
O11 Dy1 O9 70.72(9) . 1_545 ?
O4 Dy1 O9 149.51(9) 2 1_545 ?
O8 Dy1 O9 53.05(9) 1_545 1_545 ?
O14 Dy1 O9 81.07(12) 3 1_545 ?
O13 Dy1 O9 114.62(10) 3 1_545 ?
O18 Dy2 O3 150.88(12) . 2 ?
O18 Dy2 O6 72.81(12) . . ?
O3 Dy2 O6 78.12(12) 2 . ?
O18 Dy2 O12 81.92(11) . . ?
O3 Dy2 O12 122.09(11) 2 . ?
O6 Dy2 O12 136.74(10) . . ?
O18 Dy2 O17 84.77(14) . . ?
O3 Dy2 O17 89.10(14) 2 . ?
O6 Dy2 O17 74.31(11) . . ?
O12 Dy2 O17 68.82(11) . . ?
O18 Dy2 O16 90.56(13) . . ?
O3 Dy2 O16 79.51(12) 2 . ?
O6 Dy2 O16 73.58(10) . . ?
O12 Dy2 O16 142.30(10) . . ?
O17 Dy2 O16 147.49(11) . . ?
O18 Dy2 O1 73.20(12) . . ?
O3 Dy2 O1 126.74(11) 2 . ?
O6 Dy2 O1 128.99(12) . . ?
O12 Dy2 O1 72.56(10) . . ?
O17 Dy2 O1 137.68(12) . . ?
O16 Dy2 O1 69.90(10) . . ?
O18 Dy2 O2 124.80(11) . . ?
O3 Dy2 O2 78.34(11) 2 . ?
O6 Dy2 O2 141.41(10) . . ?
O12 Dy2 O2 81.84(10) . . ?
O17 Dy2 O2 135.14(10) . . ?
O16 Dy2 O2 72.38(10) . . ?
O1 Dy2 O2 51.61(9) . . ?
C1 O1 Dy2 97.1(2) . . ?
C1 O2 Dy1 148.6(3) . . ?
C1 O2 Dy2 90.5(2) . . ?
Dy1 O2 Dy2 106.74(10) . . ?
C8 O3 Dy2 154.3(3) . 2_545 ?
C8 O4 Dy1 120.7(3) . 2_545 ?
C9 O5 C6 121.3(3) . . ?
C27 O6 Dy2 166.2(3) . . ?
C27 O7 Dy1 163.6(3) . 2 ?
C34 O8 Dy1 95.6(2) . 1_565 ?
C34 O9 Dy1 91.8(3) . 1_565 ?
C35 O10 C32 118.2(4) . . ?
C14 O11 Dy1 135.6(2) . . ?
C14 O11 Dy2 84.4(2) . . ?
Dy1 O11 Dy2 101.77(9) . . ?
C14 O12 Dy2 100.7(3) . . ?
C21 O13 Dy1 91.2(2) . 3 ?
C21 O14 Dy1 93.5(2) . 3 ?
C22 O15 C19 120.2(3) . . ?
Dy2 O16 H16A 109.5 . . ?
Dy2 O16 H16C 107(4) . . ?
H16A O16 H16C 88.4 . . ?
Dy2 O17 H17A 109.5 . . ?
Dy2 O17 H17B 127(4) . . ?
H17A O17 H17B 112.1 . . ?
Dy2 O18 H18A 109.5 . . ?
Dy2 O18 H18C 123(5) . . ?
H18A O18 H18C 122.8 . . ?
C13 N1 C12 116.8(6) . . ?
C25 N2 C26 118.3(4) . . ?
C38 N3 C39 118.0(5) . . ?
C42 N4 C41 125.2(7) . . ?
C42 N4 C40 117.8(6) . . ?
C41 N4 C40 117.0(6) . . ?
O1 C1 O2 120.5(4) . . ?
O1 C1 C2 119.8(4) . . ?
O2 C1 C2 119.7(3) . . ?
O1 C1 Dy2 57.7(2) . . ?
O2 C1 Dy2 63.0(2) . . ?
C2 C1 Dy2 172.3(3) . . ?
C7 C2 C3 119.5(4) . . ?
C7 C2 C1 117.5(4) . . ?
C3 C2 C1 123.1(4) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3B 119.8 . . ?
C2 C3 H3B 119.8 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 C8 120.5(4) . . ?
C3 C4 C8 119.7(4) . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 O5 120.8(4) . . ?
C7 C6 O5 118.0(4) . . ?
C6 C7 C2 119.6(4) . . ?
C6 C7 H7A 120.2 . . ?
C2 C7 H7A 120.2 . . ?
O3 C8 O4 124.2(4) . . ?
O3 C8 C4 117.8(4) . . ?
O4 C8 C4 118.0(4) . . ?
O5 C9 C10 115.8(5) . . ?
O5 C9 C13 124.4(4) . . ?
C10 C9 C13 119.8(5) . . ?
C11 C10 C9 118.6(6) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C10 C11 C12 118.4(6) . . ?
C10 C11 H11A 120.8 . . ?
C12 C11 H11A 120.8 . . ?
N1 C12 C11 124.0(6) . . ?
N1 C12 H12A 118.0 . . ?
C11 C12 H12A 118.0 . . ?
N1 C13 C9 122.3(5) . . ?
N1 C13 H13A 118.8 . . ?
C9 C13 H13A 118.8 . . ?
O12 C14 O11 122.3(4) . . ?
O12 C14 C15 118.6(4) . . ?
O11 C14 C15 118.8(4) . . ?
O12 C14 Dy2 54.5(2) . . ?
O11 C14 Dy2 69.7(2) . . ?
C15 C14 Dy2 158.3(3) . . ?
C16 C15 C20 120.9(3) . . ?
C16 C15 C14 122.7(3) . . ?
C20 C15 C14 116.3(3) . . ?
C15 C16 C17 118.7(4) . . ?
C15 C16 H16B 120.6 . . ?
C17 C16 H16B 120.6 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 C21 119.5(3) . . ?
C16 C17 C21 120.1(3) . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18B 120.2 . . ?
C17 C18 H18B 120.2 . . ?
C18 C19 C20 121.5(4) . . ?
C18 C19 O15 122.3(4) . . ?
C20 C19 O15 115.9(4) . . ?
C19 C20 C15 119.0(4) . . ?
C19 C20 H20A 120.5 . . ?
C15 C20 H20A 120.5 . . ?
O14 C21 O13 120.6(4) . . ?
O14 C21 C17 121.2(3) . . ?
O13 C21 C17 118.2(3) . . ?
O14 C21 Dy1 59.6(2) . 3 ?
O13 C21 Dy1 61.7(2) . 3 ?
C17 C21 Dy1 169.8(3) . 3 ?
O15 C22 C23 116.4(4) . . ?
O15 C22 C26 124.7(4) . . ?
C23 C22 C26 118.7(4) . . ?
C24 C23 C22 118.0(5) . . ?
C24 C23 H23A 121.0 . . ?
C22 C23 H23A 121.0 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
N2 C25 C24 121.8(4) . . ?
N2 C25 H25A 119.1 . . ?
C24 C25 H25A 119.1 . . ?
N2 C26 C22 122.5(4) . . ?
N2 C26 H26A 118.8 . . ?
C22 C26 H26A 118.8 . . ?
O6 C27 O7 125.4(4) . . ?
O6 C27 C28 118.3(3) . . ?
O7 C27 C28 116.3(3) . . ?
C29 C28 C33 120.1(3) . . ?
C29 C28 C27 120.1(3) . . ?
C33 C28 C27 119.8(3) . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 C34 119.4(3) . . ?
C29 C30 C34 120.6(4) . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C33 C32 C31 121.8(4) . . ?
C33 C32 O10 116.7(4) . . ?
C31 C32 O10 121.4(4) . . ?
C32 C33 C28 119.0(4) . . ?
C32 C33 H33A 120.5 . . ?
C28 C33 H33A 120.5 . . ?
O9 C34 O8 119.6(4) . . ?
O9 C34 C30 121.6(4) . . ?
O8 C34 C30 118.7(3) . . ?
O9 C34 Dy1 62.0(2) . 1_565 ?
O8 C34 Dy1 57.54(19) . 1_565 ?
C30 C34 Dy1 175.6(3) . 1_565 ?
C36 C35 C39 119.1(4) . . ?
C36 C35 O10 124.9(4) . . ?
C39 C35 O10 115.9(4) . . ?
C35 C36 C37 118.9(5) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
C38 C37 C36 118.4(5) . . ?
C38 C37 H37A 120.8 . . ?
C36 C37 H37A 120.8 . . ?
N3 C38 C37 123.3(5) . . ?
N3 C38 H38A 118.4 . . ?
C37 C38 H38A 118.4 . . ?
N3 C39 C35 122.3(5) . . ?
N3 C39 H39A 118.9 . . ?
C35 C39 H39A 118.9 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O19 C42 N4 122.0(9) . . ?
O19 C42 H42A 119.0 . . ?
N4 C42 H42A 119.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O7 2.267(3) 2_545 ?
Dy1 O2 2.348(3) . ?
Dy1 O11 2.347(3) . ?
Dy1 O4 2.379(3) 2 ?
Dy1 O8 2.389(3) 1_545 ?
Dy1 O14 2.414(3) 3 ?
Dy1 O13 2.460(3) 3 ?
Dy1 O9 2.490(3) 1_545 ?
Dy2 O18 2.297(4) . ?
Dy2 O3 2.303(3) 2 ?
Dy2 O6 2.344(3) . ?
Dy2 O12 2.413(3) . ?
Dy2 O17 2.416(3) . ?
Dy2 O16 2.425(3) . ?
Dy2 O1 2.465(3) . ?
Dy2 O2 2.580(3) . ?
O1 C1 1.242(5) . ?
O2 C1 1.290(5) . ?
O3 C8 1.254(5) . ?
O3 Dy2 2.303(3) 2_545 ?
O4 C8 1.269(5) . ?
O4 Dy1 2.379(3) 2_545 ?
O5 C9 1.374(5) . ?
O5 C6 1.399(5) . ?
O6 C27 1.241(5) . ?
O7 C27 1.252(4) . ?
O7 Dy1 2.267(3) 2 ?
O8 C34 1.278(5) . ?
O8 Dy1 2.389(3) 1_565 ?
O9 C34 1.245(5) . ?
O9 Dy1 2.490(3) 1_565 ?
O10 C35 1.373(5) . ?
O10 C32 1.403(5) . ?
O11 C14 1.277(5) . ?
O12 C14 1.240(5) . ?
O13 C21 1.272(4) . ?
O13 Dy1 2.460(3) 3 ?
O14 C21 1.265(5) . ?
O14 Dy1 2.414(3) 3 ?
O15 C22 1.369(5) . ?
O15 C19 1.402(5) . ?
O16 H16A 0.8200 . ?
O16 H16C 0.78(5) . ?
O17 H17A 0.8200 . ?
O17 H17B 0.93(6) . ?
O18 H18A 0.8200 . ?
O18 H18C 0.73(6) . ?
O19 C42 1.207(9) . ?
N1 C13 1.342(7) . ?
N1 C12 1.349(9) . ?
N2 C25 1.339(6) . ?
N2 C26 1.335(6) . ?
N3 C38 1.316(7) . ?
N3 C39 1.346(6) . ?
N4 C42 1.346(9) . ?
N4 C41 1.443(8) . ?
N4 C40 1.472(9) . ?
C1 C2 1.499(5) . ?
C2 C7 1.393(6) . ?
C2 C3 1.397(5) . ?
C3 C4 1.396(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.385(6) . ?
C4 C8 1.526(5) . ?
C5 C6 1.381(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.391(6) . ?
C7 H7A 0.9300 . ?
C9 C10 1.380(7) . ?
C9 C13 1.385(7) . ?
C10 C11 1.373(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(10) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.513(5) . ?
C15 C16 1.396(6) . ?
C15 C20 1.399(5) . ?
C16 C17 1.403(5) . ?
C16 H16B 0.9300 . ?
C17 C18 1.403(5) . ?
C17 C21 1.503(6) . ?
C18 C19 1.375(6) . ?
C18 H18B 0.9300 . ?
C19 C20 1.383(5) . ?
C20 H20A 0.9300 . ?
C21 Dy1 2.793(4) 3 ?
C22 C23 1.385(6) . ?
C22 C26 1.386(6) . ?
C23 C24 1.369(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.370(7) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.506(5) . ?
C28 C29 1.387(5) . ?
C28 C33 1.403(5) . ?
C29 C30 1.403(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.388(6) . ?
C30 C34 1.496(5) . ?
C31 C32 1.385(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.374(6) . ?
C33 H33A 0.9300 . ?
C34 Dy1 2.818(4) 1_565 ?
C35 C36 1.367(7) . ?
C35 C39 1.371(6) . ?
C36 C37 1.380(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.375(8) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy2 O1 C1 O2 6.1(4) . . . . ?
Dy2 O1 C1 C2 -171.5(3) . . . . ?
Dy1 O2 C1 O1 118.7(5) . . . . ?
Dy2 O2 C1 O1 -5.8(4) . . . . ?
Dy1 O2 C1 C2 -63.6(6) . . . . ?
Dy2 O2 C1 C2 171.8(3) . . . . ?
Dy1 O2 C1 Dy2 124.6(5) . . . . ?
O1 C1 C2 C7 0.9(6) . . . . ?
O2 C1 C2 C7 -176.7(4) . . . . ?
O1 C1 C2 C3 -178.8(4) . . . . ?
O2 C1 C2 C3 3.6(6) . . . . ?
C7 C2 C3 C4 -2.0(6) . . . . ?
C1 C2 C3 C4 177.7(3) . . . . ?
C2 C3 C4 C5 2.9(6) . . . . ?
C2 C3 C4 C8 -172.8(3) . . . . ?
C3 C4 C5 C6 -2.0(6) . . . . ?
C8 C4 C5 C6 173.6(4) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C4 C5 C6 O5 -173.4(4) . . . . ?
C9 O5 C6 C5 -79.0(5) . . . . ?
C9 O5 C6 C7 107.2(5) . . . . ?
C5 C6 C7 C2 0.7(6) . . . . ?
O5 C6 C7 C2 174.4(4) . . . . ?
C3 C2 C7 C6 0.3(6) . . . . ?
C1 C2 C7 C6 -179.5(4) . . . . ?
Dy2 O3 C8 O4 27.8(10) 2_545 . . . ?
Dy2 O3 C8 C4 -154.2(6) 2_545 . . . ?
Dy1 O4 C8 O3 13.9(5) 2_545 . . . ?
Dy1 O4 C8 C4 -164.2(2) 2_545 . . . ?
C5 C4 C8 O3 167.2(4) . . . . ?
C3 C4 C8 O3 -17.1(6) . . . . ?
C5 C4 C8 O4 -14.6(6) . . . . ?
C3 C4 C8 O4 161.0(4) . . . . ?
C6 O5 C9 C10 175.9(4) . . . . ?
C6 O5 C9 C13 -4.9(6) . . . . ?
O5 C9 C10 C11 178.8(5) . . . . ?
C13 C9 C10 C11 -0.4(8) . . . . ?
C9 C10 C11 C12 1.0(9) . . . . ?
C13 N1 C12 C11 0.3(10) . . . . ?
C10 C11 C12 N1 -1.0(10) . . . . ?
C12 N1 C13 C9 0.3(8) . . . . ?
O5 C9 C13 N1 -179.5(5) . . . . ?
C10 C9 C13 N1 -0.3(8) . . . . ?
Dy2 O12 C14 O11 -17.1(4) . . . . ?
Dy2 O12 C14 C15 155.7(3) . . . . ?
Dy1 O11 C14 O12 -86.3(5) . . . . ?
Dy2 O11 C14 O12 14.8(4) . . . . ?
Dy1 O11 C14 C15 100.9(4) . . . . ?
Dy2 O11 C14 C15 -158.0(3) . . . . ?
Dy1 O11 C14 Dy2 -101.1(3) . . . . ?
O12 C14 C15 C16 152.8(4) . . . . ?
O11 C14 C15 C16 -34.1(6) . . . . ?
Dy2 C14 C15 C16 -142.1(6) . . . . ?
O12 C14 C15 C20 -31.0(5) . . . . ?
O11 C14 C15 C20 142.1(4) . . . . ?
Dy2 C14 C15 C20 34.2(10) . . . . ?
C20 C15 C16 C17 1.2(6) . . . . ?
C14 C15 C16 C17 177.3(4) . . . . ?
C15 C16 C17 C18 -2.0(6) . . . . ?
C15 C16 C17 C21 -177.4(4) . . . . ?
C16 C17 C18 C19 1.0(6) . . . . ?
C21 C17 C18 C19 176.4(4) . . . . ?
C17 C18 C19 C20 0.8(7) . . . . ?
C17 C18 C19 O15 -171.9(4) . . . . ?
C22 O15 C19 C18 -61.1(6) . . . . ?
C22 O15 C19 C20 125.8(4) . . . . ?
C18 C19 C20 C15 -1.6(7) . . . . ?
O15 C19 C20 C15 171.6(4) . . . . ?
C16 C15 C20 C19 0.5(6) . . . . ?
C14 C15 C20 C19 -175.8(4) . . . . ?
Dy1 O14 C21 O13 -10.0(4) 3 . . . ?
Dy1 O14 C21 C17 168.2(3) 3 . . . ?
Dy1 O13 C21 O14 9.8(4) 3 . . . ?
Dy1 O13 C21 C17 -168.4(3) 3 . . . ?
C18 C17 C21 O14 -173.4(4) . . . . ?
C16 C17 C21 O14 2.1(6) . . . . ?
C18 C17 C21 O13 4.9(6) . . . . ?
C16 C17 C21 O13 -179.7(4) . . . . ?
C18 C17 C21 Dy1 -82.0(16) . . . 3 ?
C16 C17 C21 Dy1 93.4(15) . . . 3 ?
C19 O15 C22 C23 172.8(4) . . . . ?
C19 O15 C22 C26 -11.6(7) . . . . ?
O15 C22 C23 C24 179.0(5) . . . . ?
C26 C22 C23 C24 3.2(8) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
C26 N2 C25 C24 1.1(8) . . . . ?
C23 C24 C25 N2 -2.4(9) . . . . ?
C25 N2 C26 C22 2.5(8) . . . . ?
O15 C22 C26 N2 179.9(4) . . . . ?
C23 C22 C26 N2 -4.7(7) . . . . ?
Dy2 O6 C27 O7 30.2(17) . . . . ?
Dy2 O6 C27 C28 -149.0(11) . . . . ?
Dy1 O7 C27 O6 45.2(13) 2 . . . ?
Dy1 O7 C27 C28 -135.5(8) 2 . . . ?
O6 C27 C28 C29 165.9(4) . . . . ?
O7 C27 C28 C29 -13.4(6) . . . . ?
O6 C27 C28 C33 -14.6(6) . . . . ?
O7 C27 C28 C33 166.1(4) . . . . ?
C33 C28 C29 C30 -1.6(6) . . . . ?
C27 C28 C29 C30 177.9(4) . . . . ?
C28 C29 C30 C31 -1.5(7) . . . . ?
C28 C29 C30 C34 175.7(4) . . . . ?
C29 C30 C31 C32 3.7(8) . . . . ?
C34 C30 C31 C32 -173.5(5) . . . . ?
C30 C31 C32 C33 -2.9(8) . . . . ?
C30 C31 C32 O10 -179.3(5) . . . . ?
C35 O10 C32 C33 137.7(5) . . . . ?
C35 O10 C32 C31 -45.7(7) . . . . ?
C31 C32 C33 C28 -0.2(8) . . . . ?
O10 C32 C33 C28 176.4(4) . . . . ?
C29 C28 C33 C32 2.4(7) . . . . ?
C27 C28 C33 C32 -177.1(4) . . . . ?
Dy1 O9 C34 O8 0.1(4) 1_565 . . . ?
Dy1 O9 C34 C30 177.3(4) 1_565 . . . ?
Dy1 O8 C34 O9 -0.1(5) 1_565 . . . ?
Dy1 O8 C34 C30 -177.3(3) 1_565 . . . ?
C31 C30 C34 O9 -9.3(7) . . . . ?
C29 C30 C34 O9 173.6(4) . . . . ?
C31 C30 C34 O8 167.9(4) . . . . ?
C29 C30 C34 O8 -9.2(6) . . . . ?
C32 O10 C35 C36 -27.0(7) . . . . ?
C32 O10 C35 C39 154.9(4) . . . . ?
C39 C35 C36 C37 -1.8(7) . . . . ?
O10 C35 C36 C37 -179.9(4) . . . . ?
C35 C36 C37 C38 0.2(8) . . . . ?
C39 N3 C38 C37 -2.6(8) . . . . ?
C36 C37 C38 N3 2.1(8) . . . . ?
C38 N3 C39 C35 0.8(8) . . . . ?
C36 C35 C39 N3 1.4(7) . . . . ?
O10 C35 C39 N3 179.6(4) . . . . ?
C41 N4 C42 O19 0.4(14) . . . . ?
C40 N4 C42 O19 -178.8(9) . . . . ?
